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comparison template.j2 @ 0:0b8a0ce446f5 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
author chemteam
date Mon, 08 Oct 2018 05:31:29 -0400
parents
children 539fb45630e6
comparison
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-1:000000000000 0:0b8a0ce446f5
1 # Template for packmol in Galaxy
2 #
3
4 tolerance {{ allparams.tolerance }}
5 nloop {{ allparams.nloop }}
6 maxit {{ allparams.maxit }}
7 seed {{ allparams.seed }}
8 filetype {{packmol_format.selected_format}}
9 output {{outfile}}
10
11 {% for struct in packmol_format.packmol_inputs %}
12 structure {{struct.file}}
13 # Galaxy datasetname - {{struct.datasetname}}
14 number {{struct.structureparams.number}}
15 radius {{struct.structureparams.radius}}
16 resnumbers {{struct.structureparams.resnumbers}}
17 {% for c in struct.structureparams.constraints_repeat %}
18 {% if c.constraints.constraint == 'fixed' %}
19 {% if c.constraints.center == 'Yes' %}
20 center
21 {% endif %}
22 {{c.constraints.constraint}} {{c.constraints.x}} {{c.constraints.y}} {{c.constraints.z}} {{c.constraints.a}} {{c.constraints.b}} {{c.constraints.g}}
23 {% elif c.constraints.constraint == 'cube' %}
24 {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.xmin}} {{c.constraints.ymin}} {{c.constraints.zmin}} {{c.constraints.d}}
25 {% elif c.constraints.constraint == 'box' %}
26 {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.xmin}} {{c.constraints.ymin}} {{c.constraints.zmin}} {{c.constraints.xmax}} {{c.constraints.ymax}} {{c.constraints.zmax}}
27 {% elif c.constraints.constraint == 'sphere' %}
28 {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a}} {{c.constraints.b}} {{c.constraints.c}} {{c.constraints.d}}
29 {% elif c.constraints.constraint == 'ellipsoid' %}
30 {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a1}} {{c.constraints.b1}} {{c.constraints.c1}} {{c.constraints.a2}} {{c.constraints.b2}} {{c.constraints.c2}} {{c.constraints.d}}
31 {% elif c.constraints.constraint == 'plane' %}
32 {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a}} {{c.constraints.b}} {{c.constraints.c}} {{c.constraints.d}}
33 {% elif c.constraints.constraint == 'cylinder' %}
34 {{c.constraints.placement}} {{c.constraints.constraint}} {{c.constraints.a1}} {{c.constraints.b1}} {{c.constraints.c1}} {{c.constraints.a2}} {{c.constraints.b2}} {{c.constraints.c2}} {{c.constraints.d}} {{c.constraints.l}}
35 {% else %}
36 unknowntype specified {{c.constraints}}
37 {% endif %}
38 {% endfor %}
39 end structure
40
41 {% endfor %}
42